[(Z)-oct-1-enyl] (E)-but-2-enoate

C12H20O2 — CID 101221127

IUPAC[(Z)-oct-1-enyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O/C=C\CCCCCC
InChIInChI=1S/C12H20O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h4,9-11H,3,5-8H2,1-2H3/b10-4+,11-9-
InChIKeyVEYQEKYFJUWMEU-CEOLGQRUSA-N
MW196.29 g/mol
LogP3.59
Rot. Bonds7

About [(Z)-oct-1-enyl] (E)-but-2-enoate

[(Z)-oct-1-enyl] (E)-but-2-enoate (PubChem CID 101221127) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(Z)-oct-1-enyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(Z)-oct-1-enyl] (E)-but-2-enoate
PubChem CID101221127
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(Z)-oct-1-enyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O/C=C\CCCCCC
InChIInChI=1S/C12H20O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h4,9-11H,3,5-8H2,1-2H3/b10-4+,11-9-
InChIKeyVEYQEKYFJUWMEU-CEOLGQRUSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octadec-1-enyl icos-2-enoate
CID 53437848
icos-1-enyl docos-2-enoate
CID 54494040
tetradec-1-enyl prop-2-enoate
CID 140580779
hept-1-enyl prop-2-enoate
CID 91566435
[(E)-hexadec-1-enyl] acetate
CID 5376351
dec-1-enyl propanoate
CID 54106013
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
[(Z)-tetradec-1-enyl] 3-phenylprop-2-enoate
CID 58975815
undec-1-enyl pentanoate
CID 150139235
octadec-1-enyl tetradecanoate
CID 71417711
docos-1-enyl tetradecanoate
CID 141143815

Frequently Asked Questions

What is the IUPAC name of [(Z)-oct-1-enyl] (E)-but-2-enoate?
The IUPAC name of [(Z)-oct-1-enyl] (E)-but-2-enoate (CID 101221127) is [(Z)-oct-1-enyl] (E)-but-2-enoate.
What is the SMILES notation for [(Z)-oct-1-enyl] (E)-but-2-enoate?
The canonical SMILES for [(Z)-oct-1-enyl] (E)-but-2-enoate is C/C=C/C(=O)O/C=C\CCCCCC.
What is the InChIKey of [(Z)-oct-1-enyl] (E)-but-2-enoate?
The InChIKey is VEYQEKYFJUWMEU-CEOLGQRUSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h4,9-11H,3,5-8H2,1-2H3/b10-4+,11-9-.
What are the key properties of [(Z)-oct-1-enyl] (E)-but-2-enoate?
[(Z)-oct-1-enyl] (E)-but-2-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-oct-1-enyl] (E)-but-2-enoate is sourced from PubChem (CID 101221127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).